2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile

C75H41N9 — CID 162119979

About 2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile

2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 162119979) has the molecular formula C75H41N9 and a molecular weight of 1068.22 g/mol. Its IUPAC name is 2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• PubChem CID: 162119979
• Molecular Formula: C75H41N9
• Molecular Weight: 1068.22 g/mol
• Exact Mass: 1067.35
• IUPAC Name: 2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4[N+]#[C-])ccc32)c1C#N
• InChI: InChI=1S/C75H41N9/c1-79-65-27-15-13-25-58(65)51-31-35-71-62(39-51)60-37-49(56-23-11-9-21-53(56)44-76)29-33-69(60)83(71)73-41-55(75-81-67(47-17-5-3-6-18-47)43-68(82-75)48-19-7-4-8-20-48)42-74(64(73)46-78)84-70-34-30-50(57-24-12-10-22-54(57)45-77)38-61(70)63-40-52(32-36-72(63)84)59-26-14-16-28-66(59)80-2/h3-43H
• InChIKey: VZBIDZJCBRFUEU-UHFFFAOYSA-N
• XLogP: 19.06
• TPSA: 115.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.22
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The IUPAC name of 2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 162119979) is 2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

What is the SMILES notation for 2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The canonical SMILES for 2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4[N+]#[C-])ccc32)c1C#N.

What is the InChIKey of 2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The InChIKey is VZBIDZJCBRFUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H41N9/c1-79-65-27-15-13-25-58(65)51-31-35-71-62(39-51)60-37-49(56-23-11-9-21-53(56)44-76)29-33-69(60)83(71)73-41-55(75-81-67(47-17-5-3-6-18-47)43-68(82-75)48-19-7-4-8-20-48)42-74(64(73)46-78)84-70-34-30-50(57-24-12-10-22-54(57)45-77)38-61(70)63-40-52(32-36-72(63)84)59-26-14-16-28-66(59)80-2/h3-43H.

What are the key properties of 2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 1068.22 g/mol, XLogP of 19.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 162119979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).